N-(2-tert-butylphenyl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide

• ChemBase编号: 583446
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)Nc2c(C(C)(C)C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2n(n1)ccn2)Nc1ccccc1C(C)(C)C
• InChI: InChI=1S/C21H26N6O/c1-21(2,3)16-6-4-5-7-17(16)23-20(28)26-14-12-25(13-15-26)19-9-8-18-22-10-11-27(18)24-19/h4-11H,12-15H2,1-3H3,(H,23,28)
• InChIKey: FOCFAMOXDIFVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butylphenyl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• IUPAC传统名: N-(2-tert-butylphenyl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• 别名: N-(2-tert-butylphenyl)-4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.38131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8426795
• LogD (pH = 7.4): 3.881717
• Log P: 3.8822432
• 摩尔折射率: 122.6347 cm^3
• 极化性: 41.217827 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 3